Density Functional Theory of Electronic Structure
نویسندگان
چکیده
منابع مشابه
Electronic Structure: Density Functional Theory
Density functional theory (DFT) is a successful theory to calculate the electronic structure of atoms, molecules, and solids. Its goal is the quantitative understanding of materials properties from the fundamental laws of quantum mechanics. Traditional electronic structure methods attempt to find approximate solutions to the Schrödinger equation of N interacting electrons moving in an external,...
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Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron density distribution n(r), instead of the many-electron wave function Ψ(r1,r2,r3,...). Having been widely used for over 30 years by physicists working on the electronic structure of solids, surfaces, defects, etc., it has more recently also become popular with theoretical and computat...
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The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
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In the last decade, computational studies of liquid water have mostly concentrated on ground-state properties. However, recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and x-ray spectra requires accurate theoretical models of excited electronic states, not only of the ground state. To this end, we investigate the electronic pro...
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in the present work, the electronic properties of titanium were studied in three phases of α, β and ω using the density function theory (dft). the full potential augmented plane wave plus local orbital (flapw+lo) method was applied using the generalized gradient approximation. the calculated total energies showed that omega phase was more stable than the two other phases. the largest electrical...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry
سال: 1996
ISSN: 0022-3654,1541-5740
DOI: 10.1021/jp960669l